N'-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide

C22H18ClFN6O3 — CID 27563575

IUPACN'-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)c2ccccc2c1=O
InChIInChI=1S/C22H18ClFN6O3/c1-3-29-22(33)16-7-5-4-6-15(16)18(28-29)21(32)26-25-20(31)17-12(2)27-30(19(17)23)14-10-8-13(24)9-11-14/h4-11H,3H2,1-2H3,(H,25,31)(H,26,32)
InChIKeyFDSFQHOBCXINPR-UHFFFAOYSA-N
MW468.88 g/mol
LogP2.78
Rot. Bonds4

About N'-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide

N'-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (PubChem CID 27563575) has the molecular formula C22H18ClFN6O3 and a molecular weight of 468.88 g/mol. Its IUPAC name is N'-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
PubChem CID27563575
Molecular FormulaC22H18ClFN6O3
Molecular Weight468.88 g/mol
Exact Mass468.11
IUPAC NameN'-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)c2ccccc2c1=O
InChIInChI=1S/C22H18ClFN6O3/c1-3-29-22(33)16-7-5-4-6-15(16)18(28-29)21(32)26-25-20(31)17-12(2)27-30(19(17)23)14-10-8-13(24)9-11-14/h4-11H,3H2,1-2H3,(H,25,31)(H,26,32)
InChIKeyFDSFQHOBCXINPR-UHFFFAOYSA-N
XLogP2.78
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.88
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-N'-[4-(5-methylpyrazol-1-yl)benzoyl]-4-oxophthalazine-1-carbohydrazide
CID 9369876
3-ethyl-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-oxophthalazine-1-carbohydrazide
CID 7965300
5-chloro-1-(4-fluorophenyl)-3-methyl-N'-(1H-pyrrole-2-carbonyl)pyrazole-4-carbohydrazide
CID 78813095
N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 55883783
N'-[2-(2-chloro-6-fluorophenyl)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7979948
N'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 27563829
5-chloro-1-(4-fluorophenyl)-3-methyl-N'-[2-(2-phenylphenoxy)acetyl]pyrazole-4-carbohydrazide
CID 27568317
3-ethyl-N'-(5-methylthiophene-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 27563716
N'-(2-chloropyridine-4-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 34654446
N'-(4-chloro-2-iodobenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 39704558
3-ethyl-N'-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 9087227
3-ethyl-4-oxo-N'-(3-phenylsulfanylpropanoyl)phthalazine-1-carbohydrazide
CID 7979969

Frequently Asked Questions

What is the IUPAC name of N'-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of N'-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (CID 27563575) is N'-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for N'-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is CCn1nc(C(=O)NNC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)c2ccccc2c1=O.
What is the InChIKey of N'-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The InChIKey is FDSFQHOBCXINPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6O3/c1-3-29-22(33)16-7-5-4-6-15(16)18(28-29)21(32)26-25-20(31)17-12(2)27-30(19(17)23)14-10-8-13(24)9-11-14/h4-11H,3H2,1-2H3,(H,25,31)(H,26,32).
What are the key properties of N'-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
N'-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide has a molecular weight of 468.88 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 27563575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).